Crystallography Open Database

Information card for entry 7124486

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Structure parameters

Formula	C50 H60 Cl N5
Calculated formula	C50 H60 Cl N5
Title of publication	Unexpected halide anion binding modes in meso-bis-ethynyl picket-calix[4]pyrroles: effects of meso-π (ethynyl) extension.
Authors of publication	Dutta, Ranjan; Firmansyah, Dikhi; Kim, Jihoon; Jo, Hongil; Ok, Kang Min; Lee, Chang-Hee
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	57
Pages of publication	7936 - 7939
a	10.1635 ± 0.0019 Å
b	20.791 ± 0.004 Å
c	10.5547 ± 0.0019 Å
α	90°
β	102.641 ± 0.002°
γ	90°
Cell volume	2176.2 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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